(2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate

C12H12F4O3 — CID 130411288

IUPAC(2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate
SMILESCOc1c(F)c(F)c(OC(=O)C(C)(C)C)c(F)c1F
InChIInChI=1S/C12H12F4O3/c1-12(2,3)11(17)19-10-7(15)5(13)9(18-4)6(14)8(10)16/h1-4H3
InChIKeyKPAMKDIGZQXKCR-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.20
Rot. Bonds2

About (2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate

(2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate (PubChem CID 130411288) has the molecular formula C12H12F4O3 and a molecular weight of 280.22 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate
PubChem CID130411288
Molecular FormulaC12H12F4O3
Molecular Weight280.22 g/mol
Exact Mass280.07
IUPAC Name(2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate
SMILESCOc1c(F)c(F)c(OC(=O)C(C)(C)C)c(F)c1F
InChIInChI=1S/C12H12F4O3/c1-12(2,3)11(17)19-10-7(15)5(13)9(18-4)6(14)8(10)16/h1-4H3
InChIKeyKPAMKDIGZQXKCR-UHFFFAOYSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate (CID 130411288) is (2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate is COc1c(F)c(F)c(OC(=O)C(C)(C)C)c(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate?
The InChIKey is KPAMKDIGZQXKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O3/c1-12(2,3)11(17)19-10-7(15)5(13)9(18-4)6(14)8(10)16/h1-4H3.
What are the key properties of (2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate?
(2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate has a molecular weight of 280.22 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 130411288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).